methyl 4-[15-(4-methoxycarbonylphenyl)-10-(1,3-thiazol-5-yl)porphyrin-5-yl]benzoate

C39H25N5O4S — CID 67022217

IUPACmethyl 4-[15-(4-methoxycarbonylphenyl)-10-(1,3-thiazol-5-yl)porphyrin-5-yl]benzoate
SMILESCOC(=O)c1ccc(/C2=C3\C=CC(=N3)/C=C3/C=CC(=N3)/C(c3ccc(C(=O)OC)cc3)=C3/C=CC(=N3)/C(c3cncs3)=C3/C=CC2=N3)cc1
InChIInChI=1S/C39H25N5O4S/c1-47-38(45)24-7-3-22(4-8-24)35-28-13-11-26(41-28)19-27-12-14-29(42-27)36(23-5-9-25(10-6-23)39(46)48-2)31-16-18-33(44-31)37(34-20-40-21-49-34)32-17-15-30(35)43-32/h3-21H,1-2H3/b26-19-,27-19-,35-28-,35-30-,36-29-,36-31-,37-32+,37-33+
InChIKeyWYNILLYMNFGATI-MPCPSMLWSA-N
MW659.73 g/mol
LogP7.19
Rot. Bonds5

About methyl 4-[15-(4-methoxycarbonylphenyl)-10-(1,3-thiazol-5-yl)porphyrin-5-yl]benzoate

methyl 4-[15-(4-methoxycarbonylphenyl)-10-(1,3-thiazol-5-yl)porphyrin-5-yl]benzoate (PubChem CID 67022217) has the molecular formula C39H25N5O4S and a molecular weight of 659.73 g/mol. Its IUPAC name is methyl 4-[15-(4-methoxycarbonylphenyl)-10-(1,3-thiazol-5-yl)porphyrin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[15-(4-methoxycarbonylphenyl)-10-(1,3-thiazol-5-yl)porphyrin-5-yl]benzoate
PubChem CID67022217
Molecular FormulaC39H25N5O4S
Molecular Weight659.73 g/mol
Exact Mass659.16
IUPAC Namemethyl 4-[15-(4-methoxycarbonylphenyl)-10-(1,3-thiazol-5-yl)porphyrin-5-yl]benzoate
SMILESCOC(=O)c1ccc(/C2=C3\C=CC(=N3)/C=C3/C=CC(=N3)/C(c3ccc(C(=O)OC)cc3)=C3/C=CC(=N3)/C(c3cncs3)=C3/C=CC2=N3)cc1
InChIInChI=1S/C39H25N5O4S/c1-47-38(45)24-7-3-22(4-8-24)35-28-13-11-26(41-28)19-27-12-14-29(42-27)36(23-5-9-25(10-6-23)39(46)48-2)31-16-18-33(44-31)37(34-20-40-21-49-34)32-17-15-30(35)43-32/h3-21H,1-2H3/b26-19-,27-19-,35-28-,35-30-,36-29-,36-31-,37-32+,37-33+
InChIKeyWYNILLYMNFGATI-MPCPSMLWSA-N
XLogP7.19
TPSA114.93 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.73
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[15-(4-methoxycarbonylphenyl)-10-(1,3-thiazol-5-yl)porphyrin-5-yl]benzoate?
The IUPAC name of methyl 4-[15-(4-methoxycarbonylphenyl)-10-(1,3-thiazol-5-yl)porphyrin-5-yl]benzoate (CID 67022217) is methyl 4-[15-(4-methoxycarbonylphenyl)-10-(1,3-thiazol-5-yl)porphyrin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[15-(4-methoxycarbonylphenyl)-10-(1,3-thiazol-5-yl)porphyrin-5-yl]benzoate?
The canonical SMILES for methyl 4-[15-(4-methoxycarbonylphenyl)-10-(1,3-thiazol-5-yl)porphyrin-5-yl]benzoate is COC(=O)c1ccc(/C2=C3\C=CC(=N3)/C=C3/C=CC(=N3)/C(c3ccc(C(=O)OC)cc3)=C3/C=CC(=N3)/C(c3cncs3)=C3/C=CC2=N3)cc1.
What is the InChIKey of methyl 4-[15-(4-methoxycarbonylphenyl)-10-(1,3-thiazol-5-yl)porphyrin-5-yl]benzoate?
The InChIKey is WYNILLYMNFGATI-MPCPSMLWSA-N. The full InChI is InChI=1S/C39H25N5O4S/c1-47-38(45)24-7-3-22(4-8-24)35-28-13-11-26(41-28)19-27-12-14-29(42-27)36(23-5-9-25(10-6-23)39(46)48-2)31-16-18-33(44-31)37(34-20-40-21-49-34)32-17-15-30(35)43-32/h3-21H,1-2H3/b26-19-,27-19-,35-28-,35-30-,36-29-,36-31-,37-32+,37-33+.
What are the key properties of methyl 4-[15-(4-methoxycarbonylphenyl)-10-(1,3-thiazol-5-yl)porphyrin-5-yl]benzoate?
methyl 4-[15-(4-methoxycarbonylphenyl)-10-(1,3-thiazol-5-yl)porphyrin-5-yl]benzoate has a molecular weight of 659.73 g/mol, XLogP of 7.19, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[15-(4-methoxycarbonylphenyl)-10-(1,3-thiazol-5-yl)porphyrin-5-yl]benzoate is sourced from PubChem (CID 67022217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).